N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C14H13NOS — CID 1490444

IUPACN-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyADOUOUVBTDMDIV-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.87
Rot. Bonds1

About N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 1490444) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID1490444
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameN-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyADOUOUVBTDMDIV-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 124739627
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 24560180
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 25393836
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848

Frequently Asked Questions

What is the IUPAC name of N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 1490444) is N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is ADOUOUVBTDMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 1490444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).